bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane

C68H49AlN3O5+ — CID 58722708

IUPACbis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane
SMILESCc1ccc2cccc(O[Al](Oc3ccc(-c4ccc(Oc5ccc(-c6ccc(Oc7ccc8c(c7)-c7cccc[n+]7C8)cc6-c6ccccc6)c(-c6ccccc6)c5)cc4)cc3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/C48H33NO3.2C10H9NO.Al/c50-38-19-14-33(15-20-38)34-16-21-39(22-17-34)51-41-24-26-43(45(29-41)35-9-3-1-4-10-35)44-27-25-42(30-46(44)36-11-5-2-6-12-36)52-40-23-18-37-32-49-28-8-7-13-48(49)47(37)31-40;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-31H,32H2;2*2-6,12H,1H3;/q;;;+3/p-2
InChIKeyWUVUQNWSOMXJMG-UHFFFAOYSA-L
MW1015.14 g/mol
LogP16.49
Rot. Bonds14

About bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane

bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane (PubChem CID 58722708) has the molecular formula C68H49AlN3O5+ and a molecular weight of 1015.14 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane
PubChem CID58722708
Molecular FormulaC68H49AlN3O5+
Molecular Weight1015.14 g/mol
Exact Mass1014.35
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane
SMILESCc1ccc2cccc(O[Al](Oc3ccc(-c4ccc(Oc5ccc(-c6ccc(Oc7ccc8c(c7)-c7cccc[n+]7C8)cc6-c6ccccc6)c(-c6ccccc6)c5)cc4)cc3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/C48H33NO3.2C10H9NO.Al/c50-38-19-14-33(15-20-38)34-16-21-39(22-17-34)51-41-24-26-43(45(29-41)35-9-3-1-4-10-35)44-27-25-42(30-46(44)36-11-5-2-6-12-36)52-40-23-18-37-32-49-28-8-7-13-48(49)47(37)31-40;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-31H,32H2;2*2-6,12H,1H3;/q;;;+3/p-2
InChIKeyWUVUQNWSOMXJMG-UHFFFAOYSA-L
XLogP16.49
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.14
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane with MolForge

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Related Compounds

YoYo-1
CID 6438136
1-Methyl-3-[4-(3-pyridin-4-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
CID 118707960
6,7-Dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
CID 118135003
6,7-Dimethoxy-4-[[8-(pyridin-3-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
CID 118135007
N-[[5-[3-[1-[(8-methoxyquinolin-5-yl)methyl]piperidin-4-yl]propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
CID 118730198
YoYo-3
CID 6444584
tri(quinolin-8-yloxy)(111In)indigane
CID 16682728
3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide
CID 155293672
8-(Isoquinolin-1-yloxy)-5-(morpholin-4-ylmethyl)quinoline
CID 56713235
Yoyo 1;yoyo1
CID 119190
3-[Dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 119191
[7-Dimethylazaniumylidene-1,9-bis[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium tetraiodide
CID 202482

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane (CID 58722708) is bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane is Cc1ccc2cccc(O[Al](Oc3ccc(-c4ccc(Oc5ccc(-c6ccc(Oc7ccc8c(c7)-c7cccc[n+]7C8)cc6-c6ccccc6)c(-c6ccccc6)c5)cc4)cc3)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane?
The InChIKey is WUVUQNWSOMXJMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H33NO3.2C10H9NO.Al/c50-38-19-14-33(15-20-38)34-16-21-39(22-17-34)51-41-24-26-43(45(29-41)35-9-3-1-4-10-35)44-27-25-42(30-46(44)36-11-5-2-6-12-36)52-40-23-18-37-32-49-28-8-7-13-48(49)47(37)31-40;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-31H,32H2;2*2-6,12H,1H3;/q;;;+3/p-2.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane?
bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane has a molecular weight of 1015.14 g/mol, XLogP of 16.49, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]-[4-[4-[3-phenyl-4-[2-phenyl-4-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]phenoxy]phenyl]phenoxy]alumane is sourced from PubChem (CID 58722708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).